4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid

C14H18N2O6 — CID 70145361

IUPAC4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid
SMILESCCN(C(=O)OCc1ccccc1)C(O)(C(=O)O)C(=O)CN
InChIInChI=1S/C14H18N2O6/c1-2-16(14(21,12(18)19)11(17)8-15)13(20)22-9-10-6-4-3-5-7-10/h3-7,21H,2,8-9,15H2,1H3,(H,18,19)
InChIKeyRKQLMIZBKYQLKP-UHFFFAOYSA-N
MW310.31 g/mol
LogP-0.05
Rot. Bonds7

About 4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid

4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid (PubChem CID 70145361) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid
PubChem CID70145361
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid
SMILESCCN(C(=O)OCc1ccccc1)C(O)(C(=O)O)C(=O)CN
InChIInChI=1S/C14H18N2O6/c1-2-16(14(21,12(18)19)11(17)8-15)13(20)22-9-10-6-4-3-5-7-10/h3-7,21H,2,8-9,15H2,1H3,(H,18,19)
InChIKeyRKQLMIZBKYQLKP-UHFFFAOYSA-N
XLogP-0.05
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-ethyl-N-propylcarbamate
CID 126656974
benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate
CID 14023637
4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 70141830
benzyl N-(2,3-dihydroxypropyl)-N-ethylcarbamate
CID 139796649
benzyl N-tert-butyl-N-(4-iodobutyl)carbamate
CID 91363624
benzyl N-ethoxy-N-phenylcarbamate
CID 175623586
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl N-[1-(2-aminoacetyl)piperidin-4-yl]-N-ethylcarbamate
CID 66566688
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid?
The IUPAC name of 4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid (CID 70145361) is 4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid is CCN(C(=O)OCc1ccccc1)C(O)(C(=O)O)C(=O)CN.
What is the InChIKey of 4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid?
The InChIKey is RKQLMIZBKYQLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-2-16(14(21,12(18)19)11(17)8-15)13(20)22-9-10-6-4-3-5-7-10/h3-7,21H,2,8-9,15H2,1H3,(H,18,19).
What are the key properties of 4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid?
4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid has a molecular weight of 310.31 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid is sourced from PubChem (CID 70145361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).